MMsINC Database Search


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MMsINC code: MMs00003611

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.572 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.35487	SlogP: 2.9389	Reactive groups: 0

Topological Properties
Globularity: 0.0147925	Sterimol/B1: 2.4918	Sterimol/B2: 2.56944	Sterimol/B3: 3.49382
Sterimol/B4: 3.9979	Sterimol/L: 14.2419

Surface and Volume Properties
Accessible surface: 418.197	Positive charged surface: 221.153	Negative charged surface: 197.044	Volume: 199
Hydrophobic surface: 381.175	Hydrophilic surface: 37.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.